
 CHEMBL3697593

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3021    0.3841    1.6650 C   0  0  0  0  0
    2.3707    0.2752    0.6105 C   0  0  0  0  0
    2.6235    1.2758   -0.3465 C   0  0  0  0  0
    3.6440    1.0865   -1.2938 C   0  0  0  0  0
    4.4004   -0.0865   -1.3022 C   0  0  0  0  0
    4.1514   -1.0863   -0.3646 C   0  0  0  0  0
    3.1607   -0.8895    0.6022 C   0  0  0  0  0
    4.9837   -2.1820   -0.4226 O   0  0  0  0  0
    4.5239   -3.3948    0.0690 C   0  0  0  0  0
    3.2420   -3.7444   -0.1957 N   0  0  0  0  0
    2.8237   -4.9321    0.2769 C   0  0  0  0  0
    3.6242   -5.7973    1.0000 C   0  0  0  0  0
    4.9444   -5.4266    1.2462 C   0  0  0  0  0
    5.4267   -4.2027    0.7597 C   0  0  0  0  0
    6.8641   -3.8109    0.9428 C   0  0  0  0  0
    5.8458   -6.2086    1.9226 O   0  0  0  0  0
    5.3015   -7.1714    2.8189 C   0  0  0  0  0
    1.8755    2.5438   -0.3861 C   0  0  0  0  0
    2.2622    3.6163    0.3305 C   0  0  0  0  0
    1.4726    4.8746    0.2252 C   0  0  0  0  0
    1.7805    5.8839    0.8557 O   0  0  0  0  0
    0.3926    4.8532   -0.6128 N   0  0  0  0  0
   -0.0461    3.7855   -1.3280 N   0  0  0  0  0
    0.6450    2.6915   -1.2275 C   0  0  0  0  0
    0.1439    1.4899   -1.9977 C   0  0  0  0  0
    3.4416    3.6947    1.2574 C   0  0  0  0  0
    0.6696    1.2673    1.5452 H   0  0  0  0  0
    1.7611    0.4307    2.6578 H   0  0  0  0  0
    0.6435   -0.4902    1.6168 H   0  0  0  0  0
    3.8592    1.8551   -2.0343 H   0  0  0  0  0
    5.1866   -0.2186   -2.0414 H   0  0  0  0  0
    2.9827   -1.6486    1.3608 H   0  0  0  0  0
    1.7918   -5.1824    0.0490 H   0  0  0  0  0
    3.2099   -6.7419    1.3293 H   0  0  0  0  0
    7.0250   -2.7387    0.7980 H   0  0  0  0  0
    7.4894   -4.3517    0.2252 H   0  0  0  0  0
    7.2055   -4.0404    1.9578 H   0  0  0  0  0
    6.1231   -7.5651    3.4248 H   0  0  0  0  0
    4.8602   -8.0096    2.2709 H   0  0  0  0  0
    4.5731   -6.7172    3.4993 H   0  0  0  0  0
   -0.1505    5.7071   -0.6908 H   0  0  0  0  0
    0.9384    1.0764   -2.6241 H   0  0  0  0  0
   -0.6878    1.7768   -2.6483 H   0  0  0  0  0
   -0.2114    0.7288   -1.2976 H   0  0  0  0  0
    4.0118    2.7639    1.3153 H   0  0  0  0  0
    3.1082    3.9311    2.2738 H   0  0  0  0  0
    4.1335    4.4772    0.9282 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
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 13 16  1  0  0  0
 14 15  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 22  1  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3697593

>  <PubChem CID>
117773010

>  <Formula>
C20H21N3O3

>  <Molecular Weight>
351.406000

>  <IUPAC Name>
4-[4-(4-methoxy-3-methylpyridin-2-yl)oxy-2-methylphenyl]-3,5-dimethyl-1H-pyridazin-6-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC2=NC=CC(=C2C)OC)C3=C(C(=O)NN=C3C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC2=NC=CC(=C2C)OC)C3=C(C(=O)NN=C3C)C

>  <InChI Std. ID>
InChI=1S/C20H21N3O3/c1-11-10-15(26-20-12(2)17(25-5)8-9-21-20)6-7-16(11)18-13(3)19(24)23-22-14(18)4/h6-10H,1-5H3,(H,23,24)

>  <InChI Key>
AMWVMPZDMQEAGC-UHFFFAOYSA-N

